2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid

C8H14N2O4S — CID 104569799

IUPAC2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCNC(=O)CCNC(=O)CSCC(=O)O
InChIInChI=1S/C8H14N2O4S/c1-9-6(11)2-3-10-7(12)4-15-5-8(13)14/h2-5H2,1H3,(H,9,11)(H,10,12)(H,13,14)
InChIKeyCQGZVJNFKMEIKZ-UHFFFAOYSA-N
MW234.28 g/mol
LogP-0.94
Rot. Bonds7

About 2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569799) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569799
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCNC(=O)CCNC(=O)CSCC(=O)O
InChIInChI=1S/C8H14N2O4S/c1-9-6(11)2-3-10-7(12)4-15-5-8(13)14/h2-5H2,1H3,(H,9,11)(H,10,12)(H,13,14)
InChIKeyCQGZVJNFKMEIKZ-UHFFFAOYSA-N
XLogP-0.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569132
N-methyl-N'-[3-(methylamino)-3-oxopropyl]butanediamide
CID 10680195
2-[2-(2-aminoethylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569490
2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid
CID 19593898
2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid
CID 63892860
3-[(2-ethylsulfanylacetyl)amino]propanoic acid
CID 117126618
2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid
CID 112683221
2-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid
CID 43091420
2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid
CID 107846497
2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570038
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
CID 16795839
2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569861

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid (CID 104569799) is 2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid is CNC(=O)CCNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is CQGZVJNFKMEIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-9-6(11)2-3-10-7(12)4-15-5-8(13)14/h2-5H2,1H3,(H,9,11)(H,10,12)(H,13,14).
What are the key properties of 2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 234.28 g/mol, XLogP of -0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).